CAS 2557-70-2 Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)- (HCID 137637)

Names & identifiers

Preferred name: Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)-
IUPAC: 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanone
English name: 2-(TRIFLUOROACETYL)PYRROLE
Molecular formula: C6H4F3NO
Molecular weight: 163.1

Names & synonyms

2557-70-22-(Trifluoroacetyl)-1H-pyrroleEthanone, 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)-DTXSID50180260RefChem:592536DTXCID60102751624-872-22-(Trifluoroacetyl)pyrrole2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanone2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethan-1-oneMFCD001418092-(trifluoroacteyl)pyrrole

Show more names

2-(Trifluoroacetyl)pyrrole 99%2-(Trifluoroacetyl)-1H-pyrrole99%2-(Trifluoroacetyl)-1H-pyrrole 99%2-(Trifluoroacetyl)pyrrole - [T42304]2,2,2-TRIFLUORO-1-(1H-PYRROL-2-YL)-1-ETHANONE

SCHEMBL16565362-(trifluoroacetyl)-1h pyrrole2-(Trifluoroacetyl)pyrrole, 99%Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl)-2,2,2-trifluoro-1-pyrrol-2-ylethan-1-onetrifluoroacetylpyrroleFT-0651271CHEMBL57763

Database identifiers

CAS: 2557-70-2
PubChem CID: 137637
DTXSID: DTXSID50180260
ChEMBL: CHEMBL57763
EC Number: 624-872-2
Nikkaji: J461.922F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 48 · 48-50 °C (lit.)
Boiling point: 193.9 · 193.9±35.0 °C(Predicted)
Density: 1.409 · 1.409±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 13.58 · 13.58±0.50(Predicted)
Appearance: 50 °C · Off-white to light brown 50°C Liquid
InChI: 1S/C6H4F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChIKey: UMVVPYXSJKIFST-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)c1ccc[nH]1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-(Trifluoroacetyl)pyrrole, an α,α,α-trifluoromethyl ketone is a 2-substituted pyrrole derivative. It has been synthesized by reacting pyrrole with trifluoroacetic anhydride in benzene at 0°C. Its enantioselective hydrogenation to form corresponding alcohol using 5wt.% Pt/Al2O3 catalyst chirally modified by new synthetic chiral amines has been investigated.

General Description2-(Trifluoroacetyl)pyrrole, an α,α,α-trifluoromethyl ketone is a 2-substituted pyrrole derivative. It has been synthesized by reacting pyrrole with trifluoroacetic anhydride in benzene at 0°C. Its enantioselective hydrogenation to form corresponding alcohol using 5wt.% Pt/Al2O3 catalyst chirally modified by new synthetic chiral amines has been investigated.